MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02411873

Type: Ionized
Formula: C₁₁H₁₀N₃O₄-

SMILES:

O=C(NC(C=N)C(=O)[O-])c1ccccc1C(=O)N

InChI:

InChI=1/C11H11N3O4/c12-5-8(11(17)18)14-10(16)7-4-2-1-3-6(7)9(13)15/h1-5,8,12H,(H2,13,15)(H,14,16)(H,17,18)/p-1/b12-5-/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6906 kcal/mol

Physical Properties
Molecular Weight: 248.218 g/mol	logS: -2.27273	SlogP: -1.71663	Reactive groups: 0

Topological Properties
Globularity: 0.0668436	Sterimol/B1: 3.02048	Sterimol/B2: 3.39262	Sterimol/B3: 3.43703
Sterimol/B4: 6.46572	Sterimol/L: 12.6637

Surface and Volume Properties
Accessible surface: 434.232	Positive charged surface: 222.637	Negative charged surface: 211.595	Volume: 214.75
Hydrophobic surface: 181.955	Hydrophilic surface: 252.277

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02411871
NCID-ZINC04879421